chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+))

C108H80B4Cl8F4Fe2I2N12O12 — CID 139164755

About chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+))

chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+)) (PubChem CID 139164755) has the molecular formula C108H80B4Cl8F4Fe2I2N12O12 and a molecular weight of 2506.26 g/mol. Its IUPAC name is chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+)).

Molecular Properties

• Compound Name: chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+))
• PubChem CID: 139164755
• Molecular Formula: C108H80B4Cl8F4Fe2I2N12O12
• Molecular Weight: 2506.26 g/mol
• Exact Mass: 2502.06
• IUPAC Name: chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+))
• SMILES: Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.F[B-]12ON=C(I)C(/C3=N\O[B-]4(F)O/N=C(c5ccccc5)/C(c5ccccc5)=N/O[B-](F)(ON=C3I)O/N=C(c3ccccc3)/C(c3ccccc3)=N/O4)=N/O[B-](F)(O/N=C(c3ccccc3)/C(c3ccccc3)=N/O1)O/N=C(c1ccccc1)/C(c1ccccc1)=N/O2.[Fe+2].[Fe+2]
• InChI: InChI=1S/C60H40B4F4I2N12O12.8C6H5Cl.2Fe/c65-61-83-71-49(41-25-9-1-10-26-41)53(45-33-17-5-18-34-45)75-87-63(67,88-76-54(46-35-19-6-20-36-46)50(72-84-61)42-27-11-2-12-28-42)93-81-59(69)57(79-91-61)58-60(70)82-94-64(68)89-77-55(47-37-21-7-22-38-47)51(43-29-13-3-14-30-43)73-85-62(66,92-80-58)86-74-52(44-31-15-4-16-32-44)56(78-90-64)48-39-23-8-24-40-48;8*7-6-4-2-1-3-5-6;;/h1-40H;8*1-5H;;/q-4;;;;;;;;;2*+2/b71-49+,72-50+,73-51+,74-52+,75-53+,76-54+,77-55+,78-56+,79-57+,80-58+,81-59?,82-60?
• InChIKey: BRZFAZYTTUNHPR-DDXSKRQXSA-N
• XLogP: 31.02
• TPSA: 259.08 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2506.26
LogP ≤ 5	31.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+))?

The IUPAC name of chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+)) (CID 139164755) is chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+)).

What is the SMILES notation for chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+))?

The canonical SMILES for chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+)) is Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.F[B-]12ON=C(I)C(/C3=N\O[B-]4(F)O/N=C(c5ccccc5)/C(c5ccccc5)=N/O[B-](F)(ON=C3I)O/N=C(c3ccccc3)/C(c3ccccc3)=N/O4)=N/O[B-](F)(O/N=C(c3ccccc3)/C(c3ccccc3)=N/O1)O/N=C(c1ccccc1)/C(c1ccccc1)=N/O2.[Fe+2].[Fe+2].

What is the InChIKey of chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+))?

The InChIKey is BRZFAZYTTUNHPR-DDXSKRQXSA-N. The full InChI is InChI=1S/C60H40B4F4I2N12O12.8C6H5Cl.2Fe/c65-61-83-71-49(41-25-9-1-10-26-41)53(45-33-17-5-18-34-45)75-87-63(67,88-76-54(46-35-19-6-20-36-46)50(72-84-61)42-27-11-2-12-28-42)93-81-59(69)57(79-91-61)58-60(70)82-94-64(68)89-77-55(47-37-21-7-22-38-47)51(43-29-13-3-14-30-43)73-85-62(66,92-80-58)86-74-52(44-31-15-4-16-32-44)56(78-90-64)48-39-23-8-24-40-48;8*7-6-4-2-1-3-5-6;;/h1-40H;8*1-5H;;/q-4;;;;;;;;;2*+2/b71-49+,72-50+,73-51+,74-52+,75-53+,76-54+,77-55+,78-56+,79-57+,80-58+,81-59?,82-60?;;;;;;;;;;.

What are the key properties of chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+))?

chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+)) has a molecular weight of 2506.26 g/mol, XLogP of 31.02, 9 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for chlorobenzene;(3E,5Z,10E,12E,16E,18E)-4-[(3E,5Z,10E,12E,16E,18E)-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaen-4-yl]-1,8-difluoro-5-iodo-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene;bis(iron(2+)) is sourced from PubChem (CID 139164755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).